3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
1.2381 -2.1751 -0.4137 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -3.1725 -0.2719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 -2.2231 -1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 0.1638 -1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 1.1050 -0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -2.1086 1.0451 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0353 -0.5949 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -1.0026 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 -0.4642 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 0.4767 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 1.8739 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 0.7810 0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0344 1.7218 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -0.7582 0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3669 -0.1658 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 0.3226 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2239 0.9149 2.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 1.1592 1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 3.2053 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5418 0.5779 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 0.3629 -2.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 -2.4503 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -1.3003 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4389 0.3799 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 0.8879 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 2.5660 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -1.4362 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4442 -0.3448 3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 1.5671 3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9237 2.0077 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 3.7765 0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0441 3.0979 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6887 3.7804 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 -0.1934 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 -0.0153 -3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 1.4294 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(4-methylphenyl)sulfonylamino]benzoate
4.2 InChl
InChI=1S/C15H15NO4S/c1-11-6-8-14(9-7-11)21(18,19)16-13-5-3-4-12(10-13)15(17)20-2/h3-10,16H,1-2H3
4.3 InChlKey
CVKBYFCJQSPBOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(=O)OC
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
